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Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)

Magnus Hedström·Arno Schindlmayr·Günther Schwarz·Matthias Scheffler
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Abstract

We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability is demonstrated for anion vacancies at the (110) surfaces of III-V semiconductors. We find the (+/0) charge-transition level to be 0.49 eV above the surface valence-band maximum for GaAs(110) and 0.82 eV for InP(110). The results show a clear improvement over the local-density approximation and agree closely with an experimental analysis.

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Magnus Hedström, Arno Schindlmayr, Günther Schwarz, Matthias Scheffler. 2006-11-27. Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110). https://doi.org/10.1103/physrevlett.97.226401

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